2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid

C42H36F4N4O6 — CID 159480452

IUPAC2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1ccc(F)c(-c2cc(C)c(Nc3ccc(C)cc3C(=O)O)cn2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O3.C21H19FN2O3/c1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2;1-12-4-7-18(16(8-12)21(25)26)24-20-11-23-19(9-13(20)2)15-10-14(27-3)5-6-17(15)22/h3-11,26H,1-2H3,(H,27,28);4-11,24H,1-3H3,(H,25,26)
InChIKeyLWXYKCBJKBAQEI-UHFFFAOYSA-N
MW768.76 g/mol
LogP10.48
Rot. Bonds10

About 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 159480452) has the molecular formula C42H36F4N4O6 and a molecular weight of 768.76 g/mol. Its IUPAC name is 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID159480452
Molecular FormulaC42H36F4N4O6
Molecular Weight768.76 g/mol
Exact Mass768.26
IUPAC Name2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1ccc(F)c(-c2cc(C)c(Nc3ccc(C)cc3C(=O)O)cn2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O3.C21H19FN2O3/c1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2;1-12-4-7-18(16(8-12)21(25)26)24-20-11-23-19(9-13(20)2)15-10-14(27-3)5-6-17(15)22/h3-11,26H,1-2H3,(H,27,28);4-11,24H,1-3H3,(H,25,26)
InChIKeyLWXYKCBJKBAQEI-UHFFFAOYSA-N
XLogP10.48
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.76
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 159480452) is 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is COc1ccc(F)c(-c2cc(C)c(Nc3ccc(C)cc3C(=O)O)cn2)c1.COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1.
What is the InChIKey of 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is LWXYKCBJKBAQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3.C21H19FN2O3/c1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2;1-12-4-7-18(16(8-12)21(25)26)24-20-11-23-19(9-13(20)2)15-10-14(27-3)5-6-17(15)22/h3-11,26H,1-2H3,(H,27,28);4-11,24H,1-3H3,(H,25,26).
What are the key properties of 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 768.76 g/mol, XLogP of 10.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 159480452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).